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Compound Report Overview

Compound Name: HETERONIUM BROMIDE
Compound Identifier: 701582
Mol Structure 2D: 701582
Molecular Weight: 412
Formula: C18 H22 N O3 S . Br
Development Status: Preclinical
SMILES: [Br-].C[N+]1(C)CCC(C1)OC(=O)C(O)(c2cccs2)c3ccccc3
Activities CAS Curations Identifiers Literature Properties Similarities SMILES Structures Synonyms Targets
Compound Structures
>^ ISISHOST06100222362D 0 0.00000 0.00000 0^^ 24 25 0 0 0 999 V2000^ 1.0167 -0.8750 0.0000 C 0 0 3 0 0 0 0 0 0^ -0.1000 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.0042 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0^ -3.4625 0.5000 0.0000 N 0 3 3 0 0 0 0 0 0^ -0.6625 0.0458 0.0000 O 0 0 0 0 0 0 0 0 0^ 0.1917 0.9583 0.0000 S 0 0 0 0 0 0 0 0 0^ -0.6375 -1.8500 0.0000 O 0 0 0 0 0 0 0 0 0^ 2.1417 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.9542 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.5667 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.7625 0.0333 0.0000 C 0 0 3 0 0 0 0 0 0^ -2.4458 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.7042 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0^ -3.4750 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.0167 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0^ -2.3833 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0^ -4.3458 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0^ -3.4750 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0^ 2.6542 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0^ 2.6792 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0^ 3.7667 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0^ 3.8042 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0^ 4.3417 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.9208 1.8833 0.0000 Br 0 5 0 0 0 0 0 0 0^ 2 1 1 0 0 0^ 3 1 1 0 0 0^ 4 12 1 0 0 0^ 5 2 1 0 0 0^ 6 3 1 0 0 0^ 7 2 2 0 0 0^ 8 1 1 0 0 0^ 9 3 2 0 0 0^ 10 6 1 0 0 0^ 11 5 1 0 0 0^ 12 11 1 0 0 0^ 13 9 1 0 0 0^ 14 16 1 0 0 0^ 15 1 1 0 0 0^ 16 11 1 0 0 0^ 17 4 1 0 0 0^ 18 4 1 0 0 0^ 19 8 1 0 0 0^ 20 8 2 0 0 0^ 21 19 2 0 0 0^ 22 20 1 0 0 0^ 23 22 2 0 0 0^ 10 13 2 0 0 0^ 23 21 1 0 0 0^ 14 4 1 0 0 0^M CHG 2 4 1 24 -1^M END^^
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